Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
6660562 | The Journal of Chemical Thermodynamics | 2015 | 8 Pages |
Abstract
Accurate standard molar enthalpy of formation values in the liquid phase can be obtained by combining high-level quantum chemistry values of gas-phase enthalpies of formation with experimentally determined enthalpies of vaporisation. The procedure is illustrated for 2-, 3-, and 4-methyl-anisoles. Using the W1-F12 and G4 quantum-chemical methods, the gas-phase enthalpies of formation of these compounds at TÂ =Â 298.15Â K were computed. Molar enthalpies of vaporisation for these isomers were measured by the transpiration method. Combining the experimental and the high-level ab initio values, the standard molar enthalpies of formation in the liquid phase for all three isomers were derived and compared with those determined for 2- and 4-methyl-anisoles by using combustion calorimetry.
Keywords
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Vladimir N. Emel'yanenko, Ksenia V. Zaitseva, Filipe Agapito, José A. Martinho Simões, Sergey P. Verevkin,